1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione

C22H28N6O2 — CID 108531669

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)N3CCN(c4ncccn4)CC3)CC2)c1C
InChIInChI=1S/C22H28N6O2/c1-17-5-3-6-19(18(17)2)25-9-11-26(12-10-25)20(29)21(30)27-13-15-28(16-14-27)22-23-7-4-8-24-22/h3-8H,9-16H2,1-2H3
InChIKeyBDQUOTSDAYEVGD-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.09
Rot. Bonds2

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 108531669) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID108531669
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)N3CCN(c4ncccn4)CC3)CC2)c1C
InChIInChI=1S/C22H28N6O2/c1-17-5-3-6-19(18(17)2)25-9-11-26(12-10-25)20(29)21(30)27-13-15-28(16-14-27)22-23-7-4-8-24-22/h3-8H,9-16H2,1-2H3
InChIKeyBDQUOTSDAYEVGD-UHFFFAOYSA-N
XLogP1.09
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530720
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetyl]piperidine-4-carboxamide
CID 108532094
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-2-oxoacetamide
CID 108532336
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
5-chloro-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine
CID 155942484
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108521011
(2-amino-4-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110854415
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione (CID 108531669) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione is Cc1cccc(N2CCN(C(=O)C(=O)N3CCN(c4ncccn4)CC3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is BDQUOTSDAYEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-17-5-3-6-19(18(17)2)25-9-11-26(12-10-25)20(29)21(30)27-13-15-28(16-14-27)22-23-7-4-8-24-22/h3-8H,9-16H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 408.51 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 108531669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).